MMsINC Database Search


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MMsINC code: MMs02570424

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(OCCC)=O)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C20H23NO4/c1-4-12-24-19(22)13-25-17-10-8-16(9-11-17)20(23)21-18-7-5-6-14(2)15(18)3/h5-11H,4,12-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6692 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.97679	SlogP: 3.88774	Reactive groups: 1

Topological Properties
Globularity: 0.0100273	Sterimol/B1: 2.63453	Sterimol/B2: 2.89838	Sterimol/B3: 3.37075
Sterimol/B4: 6.24472	Sterimol/L: 21.7324

Surface and Volume Properties
Accessible surface: 650.765	Positive charged surface: 409.01	Negative charged surface: 241.755	Volume: 339.625
Hydrophobic surface: 546.221	Hydrophilic surface: 104.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.